[Wien] optimization(error)

2008-01-30 Thread Udai Pratap Verma
Dear sir, when I run ./optimize.job for spin polarized case with option in it CrAspin_vol_-15.0 \ CrAspin_vol_-10.0 \ CrAspin_vol__-5.0 \

[Wien] optimization(error)

2008-01-28 Thread Udai Pratap Verma
Dear wien2k user's I am getting some error message during optimization of lattice parameter. My case spin polarised. I have edit optimize.job file as #cp $i.clmsum CrAs.clmsum #x dstart x dstart -c #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm runsp_lapw -ec

[Wien] optimization(error)

2008-01-28 Thread Stefaan Cottenier
As you run only dstart (and not x dstart -c -up/dn), you seem to have a nonspinpolarized run. But you use runsp. Stefaan Udai Pratap Verma wrote: Dear wien2k user's I am getting some error message during optimization of lattice parameter. My case spin polarised. I have edit optimize.job